General Characteristics
2D structure
NatID 1609
Common Name NatID_1609
Molecular Formula C29H46O
Chemical Class Steroids and steroid derivatives > Stigmastanes and derivatives
Molecular Weight 410.355 g/mol
Other names 29374-98-9

 

Representations
Smiles CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
Inchi InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,18-21,24-27H,7-9,12-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
Inchi Key KEAZWUZFBSXOMV-XJZKHKOHSA-N
3D Structure

 

Calculated Properties
clogP 8.01
TPSA 17.07
HBD 0
HBA 1
Rotatable Bonds 6
Aromatic Rings 0
Heavy Atoms 30
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
10301 Senecio viravira No Low Jares, E., & Pomilio, A. B. (1987). Pyrrolizidine Alkaloids and Other Components of Senecio vira-vira. Journal of Natural Products, 50(3), 514–514. https://doi.org/10.1021/np50051a034

 

Bioassay ID NPASS ID Target Activity type Activity